2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one

C12H19N5O3S — CID 142535864

IUPAC2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
SMILESC[C@@H](O[C@H](CO)CCCS)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O3S/c1-7(20-8(5-18)3-2-4-21)17-6-14-9-10(17)15-12(13)16-11(9)19/h6-8,18,21H,2-5H2,1H3,(H3,13,15,16,19)/t7-,8+/m1/s1
InChIKeyADFCGIZAROONGD-SFYZADRCSA-N
MW313.38 g/mol
LogP0.31
Rot. Bonds7

About 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one

2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one (PubChem CID 142535864) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
PubChem CID142535864
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
SMILESC[C@@H](O[C@H](CO)CCCS)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O3S/c1-7(20-8(5-18)3-2-4-21)17-6-14-9-10(17)15-12(13)16-11(9)19/h6-8,18,21H,2-5H2,1H3,(H3,13,15,16,19)/t7-,8+/m1/s1
InChIKeyADFCGIZAROONGD-SFYZADRCSA-N
XLogP0.31
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
CID 137196651
2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane
CID 153344787
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one (CID 142535864) is 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one is C[C@@H](O[C@H](CO)CCCS)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one?
The InChIKey is ADFCGIZAROONGD-SFYZADRCSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-7(20-8(5-18)3-2-4-21)17-6-14-9-10(17)15-12(13)16-11(9)19/h6-8,18,21H,2-5H2,1H3,(H3,13,15,16,19)/t7-,8+/m1/s1.
What are the key properties of 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one?
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one has a molecular weight of 313.38 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one is sourced from PubChem (CID 142535864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).